Items where Subject is "02 PHYSICAL SCIENCES > 0204 Condensed Matter Physics > 020403 Condensed Matter Modelling and Density Functional Theory"

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Number of items at this level: 14.

D

Doltsinis, Nikos L., and Kosov, D.S. (2005) Plane wave/pseudopotential implementation of excited state gradients in density functional linear response theory: a new route via implicit differentiation. Journal of Chemical Physics, 122 (14). 144101. pp. 1-7.

F

Franke, J-H., and Kosov, D.S. (2013) Adsorption of lactic acid on chiral Pt surfaces: a density functional theory study. Journal of Chemical Physics, 138 (8). 084705. pp. 1-7.

Franke, J-H., and Kosov, D.S. (2013) Enantioselectivity of (321) chiral noble metal surfaces: a density functional theory study of lactate adsorption. Journal of Chemical Physics, 139 (22). 224709. pp. 1-5.

K

Kosov, D.S. (2004) Lagrange multiplier based transport theory for quantum wires. Journal of Chemical Physics, 120 (15). pp. 7165-7168.

Kosov, D.S. (2003) Kohn–Sham equations for nanowires with direct current. Journal of Chemical Physics, 119 (1). pp. 1-5.

L

Li, Zhenyu, and Kosov, Daniel (2007) Nature of well-defined conductance of amine-anchored molecular junctions: density functional calculations. Physical Review B, 76 (3). 035415. pp. 1-7.

Li, Zhenyu, and Kosov, Daniel S. (2006) Dithiocarbamate anchoring in molecular wire junctions: a first principles study. Journal of Physical Chemistry Part B, 110 (20). pp. 9893-9898.

Li, Zhenyu, and Kosov, Daniel (2006) First-principles calculations of conductance within a plane wave basis set via non-orthogonal Wannier-type atomic orbitals. Journal of Physics: Condensed Matter, 18 (4). pp. 1347-1358.

Li, Zhenyu, and Kosov, Daniel S. (2006) Orbital interaction mechanisms of conductance enhancement and rectification by dithiocarboxylate anchoring group. Journal of Physical Chemistry Part B, 110 (39). pp. 19116-19120.

P

Peiris, Chandramalika R., Ciampi, Simone, Dief, Essam M., Zhang, Jinyang, Canfield, Peter J., Le Brun, Anton P., Kosov, Daniel S., Reimers, Jeffrey R., and Darwish, Nadim (2020) Spontaneous S–Si bonding of alkanethiols to Si(111)–H: towards Si–molecule–Si circuits. Chemical Science, 11. pp. 5246-5256.

R

Robson, Robert, White, Ron, and Hildebrandt, Malte (2017) Fundamentals of Charged Particle Transport in Gases and Condensed Matter. Monograph Series in Physical Sciences . CRC Press, Boca Raton, FL, USA.

S

Sanderson, Stephen, Philippa, Bronson, Vamvounis, George, Burn, Paul L., and White, Ronald D. (2019) Elucidating the effects of guest-host energy level alignment on charge transport in phosphorescent OLEDs. Applied Physics Letters, 115. 263301.

Szyja, Bartłomiej M., Nguyen, Huu Chuong, Kosov, Daniel, and Doltsinis, Nikos L. (2013) Conformation-dependent conductance through a molecular break junction. Journal of Molecular Modeling, 19 (10). pp. 4173-4180.

Y

Yin, Tao, Cocks, Daniel, and Hofstetter, Walter (2015) Polaronic effects in one- and two-band quantum systems. Physical Review A (Atomic, Molecular and Optical Physics), 92 (6). 063635. pp. 1-20.

This list was generated on Tue Oct 20 22:41:34 2020 AEST.